General Information of the Compound
| Compound ID |
CP0397452
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| Compound Name |
CHEMBL2158409
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| Formula |
C52H60N4O16
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| Molecular Weight |
997.064
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| Canonical SMILES |
COc1cc(ccc1OC(=O)C(C)C)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)C(C)C)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C52H60N4O16/c1-27(2)43(59)69-35-23-17-31(25-37(35)67-11)39-51(45(61)62,55-41(57)29-13-19-33(20-14-29)53-47(65)71-49(5,6)7)40(32-18-24-36(38(26-32)68-12)70-44(60)28(3)4)52(39,46(63)64)56-42(58)30-15-21-34(22-16-30)54-48(66)72-50(8,9)10/h13-28,39-40H,1-12H3,(H,53,65)(H,54,66)(H,55,57)(H,56,58)(H,61,62)(H,63,64)/t39-,40+,51+,52-
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| InChIKey |
HQRAWJMCOYOPEO-SRLHGVHKSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound